Information card for entry 2102237

Structure parameters

• Formula: C40 H80.246 Ca2 N20 O28.123
• Calculated formula: C40 H80 Ca2 N20 O28.123
• Title of publication: Hydrated metal(II) complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding
• Authors of publication: Godino Salido, M. Luz; Arranz Mascarós, Paloma; López Garzón, Rafael; Gutiérrez Valero, M. Dolores; Low, John N.; Gallagher, John F.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: 46 - 64
• a: 7.5557 ± 0.0003 Å
• b: 13.9726 ± 0.0006 Å
• c: 29.4179 ± 0.0012 Å
• α: 90°
• β: 91.803 ± 0.002°
• γ: 90°
• Cell volume: 3104.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No